(2S)-2-[(4-methylphenyl)methylcarbamoylamino]-3-phenylpropanoic acid

C18H20N2O3 — CID 941561

IUPAC(2S)-2-[(4-methylphenyl)methylcarbamoylamino]-3-phenylpropanoic acid
SMILESCc1ccc(CNC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C18H20N2O3/c1-13-7-9-15(10-8-13)12-19-18(23)20-16(17(21)22)11-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,21,22)(H2,19,20,23)/t16-/m0/s1
InChIKeyFVBKDEJOCLCHCX-INIZCTEOSA-N
MW312.37 g/mol
LogP2.49
Rot. Bonds6

About (2S)-2-[(4-methylphenyl)methylcarbamoylamino]-3-phenylpropanoic acid

(2S)-2-[(4-methylphenyl)methylcarbamoylamino]-3-phenylpropanoic acid (PubChem CID 941561) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (2S)-2-[(4-methylphenyl)methylcarbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methylphenyl)methylcarbamoylamino]-3-phenylpropanoic acid
PubChem CID941561
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(2S)-2-[(4-methylphenyl)methylcarbamoylamino]-3-phenylpropanoic acid
SMILESCc1ccc(CNC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C18H20N2O3/c1-13-7-9-15(10-8-13)12-19-18(23)20-16(17(21)22)11-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,21,22)(H2,19,20,23)/t16-/m0/s1
InChIKeyFVBKDEJOCLCHCX-INIZCTEOSA-N
XLogP2.49
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methylphenyl)methylcarbamoylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(4-methylphenyl)methylcarbamoylamino]-3-phenylpropanoic acid (CID 941561) is (2S)-2-[(4-methylphenyl)methylcarbamoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(4-methylphenyl)methylcarbamoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(4-methylphenyl)methylcarbamoylamino]-3-phenylpropanoic acid is Cc1ccc(CNC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-methylphenyl)methylcarbamoylamino]-3-phenylpropanoic acid?
The InChIKey is FVBKDEJOCLCHCX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-13-7-9-15(10-8-13)12-19-18(23)20-16(17(21)22)11-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,21,22)(H2,19,20,23)/t16-/m0/s1.
What are the key properties of (2S)-2-[(4-methylphenyl)methylcarbamoylamino]-3-phenylpropanoic acid?
(2S)-2-[(4-methylphenyl)methylcarbamoylamino]-3-phenylpropanoic acid has a molecular weight of 312.37 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methylphenyl)methylcarbamoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 941561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).